4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]benzamide

C22H23N5O — CID 112984675

IUPAC4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCN(c4ncccn4)CC3)cc2)cc1
InChIInChI=1S/C22H23N5O/c1-17-3-5-18(6-4-17)21(28)25-19-7-9-20(10-8-19)26-13-15-27(16-14-26)22-23-11-2-12-24-22/h2-12H,13-16H2,1H3,(H,25,28)
InChIKeySSKSTVVFDRAPCX-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.36
Rot. Bonds4

About 4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]benzamide

4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]benzamide (PubChem CID 112984675) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is 4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]benzamide
PubChem CID112984675
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCN(c4ncccn4)CC3)cc2)cc1
InChIInChI=1S/C22H23N5O/c1-17-3-5-18(6-4-17)21(28)25-19-7-9-20(10-8-19)26-13-15-27(16-14-26)22-23-11-2-12-24-22/h2-12H,13-16H2,1H3,(H,25,28)
InChIKeySSKSTVVFDRAPCX-UHFFFAOYSA-N
XLogP3.36
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide
CID 109049443
N-[4-(4-acetylpiperazin-1-yl)phenyl]-4-methylbenzamide
CID 1132517
4-methyl-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 53014756
N'-(4-methylbenzoyl)-4-pyrimidin-2-ylpiperazine-1-carbohydrazide
CID 17429033
1-(4-methylphenyl)-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]urea
CID 91968160
2-methyl-N-(4-methylphenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109373247
6-[(4-methylbenzoyl)amino]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid
CID 46326914
N-[4-[(4-piperidin-1-ylphenyl)carbamoyl]phenyl]pyridine-2-carboxamide
CID 46489538
N-(4-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide
CID 109310350
N-(3-methylphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyridine-3-carboxamide
CID 109238727
N-phenyl-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109261157
2-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide
CID 109265024

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]benzamide?
The IUPAC name of 4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]benzamide (CID 112984675) is 4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]benzamide?
The canonical SMILES for 4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(N3CCN(c4ncccn4)CC3)cc2)cc1.
What is the InChIKey of 4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]benzamide?
The InChIKey is SSKSTVVFDRAPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c1-17-3-5-18(6-4-17)21(28)25-19-7-9-20(10-8-19)26-13-15-27(16-14-26)22-23-11-2-12-24-22/h2-12H,13-16H2,1H3,(H,25,28).
What are the key properties of 4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]benzamide?
4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]benzamide has a molecular weight of 373.46 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]benzamide is sourced from PubChem (CID 112984675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).